1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone

C18H24N2O2 — CID 156602756

IUPAC1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone
SMILESCC(=O)N1CCCC2(CC(c3cccc(N(C)C)c3)=CO2)C1
InChIInChI=1S/C18H24N2O2/c1-14(21)20-9-5-8-18(13-20)11-16(12-22-18)15-6-4-7-17(10-15)19(2)3/h4,6-7,10,12H,5,8-9,11,13H2,1-3H3
InChIKeyPAMJZPWFJKDBME-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.89
Rot. Bonds2

About 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone

1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone (PubChem CID 156602756) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone
PubChem CID156602756
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone
SMILESCC(=O)N1CCCC2(CC(c3cccc(N(C)C)c3)=CO2)C1
InChIInChI=1S/C18H24N2O2/c1-14(21)20-9-5-8-18(13-20)11-16(12-22-18)15-6-4-7-17(10-15)19(2)3/h4,6-7,10,12H,5,8-9,11,13H2,1-3H3
InChIKeyPAMJZPWFJKDBME-UHFFFAOYSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone?
The IUPAC name of 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone (CID 156602756) is 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone?
The canonical SMILES for 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone is CC(=O)N1CCCC2(CC(c3cccc(N(C)C)c3)=CO2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone?
The InChIKey is PAMJZPWFJKDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14(21)20-9-5-8-18(13-20)11-16(12-22-18)15-6-4-7-17(10-15)19(2)3/h4,6-7,10,12H,5,8-9,11,13H2,1-3H3.
What are the key properties of 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone?
1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone has a molecular weight of 300.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)phenyl]-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]ethanone is sourced from PubChem (CID 156602756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).